4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid

C20H12N4O2 — CID 46865048

IUPAC4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C20H12N4O2/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16/h1-10H,(H,23,24)(H,25,26)
InChIKeyKMTSPRCZFZYYKS-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.02
Rot. Bonds2

About 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid (PubChem CID 46865048) has the molecular formula C20H12N4O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
PubChem CID46865048
Molecular FormulaC20H12N4O2
Molecular Weight340.34 g/mol
Exact Mass340.10
IUPAC Name4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/C20H12N4O2/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16/h1-10H,(H,23,24)(H,25,26)
InChIKeyKMTSPRCZFZYYKS-UHFFFAOYSA-N
XLogP4.02
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid?
The IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid (CID 46865048) is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid.
What is the SMILES notation for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid?
The canonical SMILES for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid is O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.
What is the InChIKey of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid?
The InChIKey is KMTSPRCZFZYYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16/h1-10H,(H,23,24)(H,25,26).
What are the key properties of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid?
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid is sourced from PubChem (CID 46865048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).